3-hydroxy-4-propylthiane-4-carboxylic acid

C9H16O3S — CID 84778010

IUPAC3-hydroxy-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCSCC1O
InChIInChI=1S/C9H16O3S/c1-2-3-9(8(11)12)4-5-13-6-7(9)10/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyIVDJUMCVMNIQQB-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.36
Rot. Bonds3

About 3-hydroxy-4-propylthiane-4-carboxylic acid

3-hydroxy-4-propylthiane-4-carboxylic acid (PubChem CID 84778010) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-hydroxy-4-propylthiane-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4-propylthiane-4-carboxylic acid
PubChem CID84778010
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name3-hydroxy-4-propylthiane-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCSCC1O
InChIInChI=1S/C9H16O3S/c1-2-3-9(8(11)12)4-5-13-6-7(9)10/h7,10H,2-6H2,1H3,(H,11,12)
InChIKeyIVDJUMCVMNIQQB-UHFFFAOYSA-N
XLogP1.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-propylthiane-4-carboxylic acid?
The IUPAC name of 3-hydroxy-4-propylthiane-4-carboxylic acid (CID 84778010) is 3-hydroxy-4-propylthiane-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4-propylthiane-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-4-propylthiane-4-carboxylic acid is CCCC1(C(=O)O)CCSCC1O.
What is the InChIKey of 3-hydroxy-4-propylthiane-4-carboxylic acid?
The InChIKey is IVDJUMCVMNIQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-2-3-9(8(11)12)4-5-13-6-7(9)10/h7,10H,2-6H2,1H3,(H,11,12).
What are the key properties of 3-hydroxy-4-propylthiane-4-carboxylic acid?
3-hydroxy-4-propylthiane-4-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-propylthiane-4-carboxylic acid is sourced from PubChem (CID 84778010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).